BioLiP

PDB

BioLiP

PDB CCD ID:

2US

Number of entries in BioLiP:

Chemical formula:

C16 H11 N O5

InChI:

InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)6-8-4-5-9(18)7-12(8)19/h1-7,18-19H,(H2,17,21)/b13-6-

InChIKey:

IANCBPDHSPOPRZ-MLPAPPSSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(O)cc3O
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3O)O)C2=O
CACTVS 3.385	NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(O)cc3O
ACDLabs 12.01	O=C(c3cccc1c3O/C(C1=O)=C\c2ccc(O)cc2O)N
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(cc3O)O)/C2=O

Name:

(2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

ChEMBL:

CHEMBL3290477

ZINC:

ZINC000098208298

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).